{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.068244 0.363225 ] [ 0.75 0.799348 0.813258 ] [ 0.25 0.200652 0.186742 ] [ 0.25 0.299348 0.686742 ] [ 0.75 0.700652 0.313258 ] [ 0.25 0.568244 0.136775 ] [ 0.25 0.137954 0.895868 ] [ 0.25 0.931756 0.636775 ] [ 0.75 0.431756 0.863225 ] [ 0.75 0.862046 0.104132 ] [ 0.25 0.362046 0.395868 ] [ 0.75 0.637954 0.604132 ] [ 0.25 0.89715 0.243529 ] [ 0.75 0.39715 0.256471 ] [ 0.25 0.60285 0.743529 ] [ 0.75 0.10285 0.756471 ] [ 0.75 0.277327 0.293632 ] [ 0.75 0.222673 0.793632 ] [ 0.25 0.777327 0.206368 ] [ 0.25 0.722673 0.706368 ] [ 0.25 0.485914 0.770019 ] [ 0.75 0.985914 0.729981 ] [ 0.25 0.014086 0.270019 ] [ 0.75 0.514086 0.229981 ] [ 0.25 0.605959 0.446599 ] [ 0.75 0.105959 0.053401 ] [ 0.25 0.360045 0.011909 ] [ 0.25 0.894041 0.946599 ] [ 0.75 0.639955 0.988091 ] [ 0.75 0.860045 0.488091 ] [ 0.75 0.394041 0.553401 ] [ 0.25 0.139955 0.511909 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "B" "B" "B" "B" "C" "C" "C" "C" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.85115075 "source-unit" "angstrom" } "b" { "source-value" 11.23645703 "source-unit" "angstrom" } "c" { "source-value" 13.90299385 "source-unit" "angstrom" } }